Information card for entry 1573571

Structure parameters

• Formula: C42 H40 Br4 N12 Ni2 O6
• Calculated formula: C42 H40 Br4 N12 Ni2 O6
• SMILES: [Br]1[Ni]2(Br)([n]3c(c4cccc[n]24)n(c2C(=O)N(C(=O)N(c32)C)C)c2ccc(cc2)OC)([N]#CC)[Br][Ni]21(Br)([n]1c(c3cccc[n]23)n(c2C(=O)N(C(=O)N(c12)C)C)c1ccc(cc1)OC)[N]#CC
• Title of publication: Mechanistic insights into the visible-light-driven <i>O</i>-arylation of carboxylic acids catalyzed by xanthine-based nickel complexes.
• Authors of publication: Rodriguez-Lugo, Rafael E; Sander, Joan; Dietzmann, Simon; Rittner, Thomas; Rückel, Jannes; Landaeta, Vanessa R.; Park, Jiyong; Nuernberger, Patrick; Baik, Mu-Hyun; Wolf, Robert
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 2751 - 2762
• a: 14.4927 ± 0.0008 Å
• b: 9.522 ± 0.0002 Å
• c: 24.7089 ± 0.0014 Å
• α: 90°
• β: 137.895 ± 0.011°
• γ: 90°
• Cell volume: 2286.3 ± 0.5 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No